GENERAL INFO

Title: 000211494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10I3NO3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -738.988032748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4991 0.8710 -3.3506 3.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8992 -140.9378 -146.7162 6.1120 -14.7933 -3.6820

JOB |

Energies

Energy Value Units
SCF Done: -738.988111932 Eh
Zero-point correction 0.188425 Eh
Thermal correction to Energy 0.208910 Eh
Thermal correction to Enthalpy 0.209855 Eh
Thermal correction to Gibbs Free Energy 0.133814 Eh
Sum of electronic and zero-point Energies -738.799687 Eh
Sum of electronic and thermal Energies -738.779201 Eh
Sum of electronic and thermal Enthalpies -738.778257 Eh
Sum of electronic and thermal Free Energies -738.854298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7087 1.6128 -2.9508 3.7720

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3640 -138.2281 -151.1111 10.0089 -12.3518 -2.2708

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